(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one

C17H25F3O4 — CID 11617236

IUPAC(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)CC[C@]12CC(=O)[C@](OCC(F)(F)F)(C(C)C)[C@H](C[C@@H]1C)O2
InChIInChI=1S/C17H25F3O4/c1-10(2)17(23-9-16(18,19)20)13(22)8-15(6-5-12(4)21)11(3)7-14(17)24-15/h10-11,14H,5-9H2,1-4H3/t11-,14-,15-,17+/m0/s1
InChIKeyMMSGVQODLZCXHC-JIRONKKISA-N
MW350.38 g/mol
LogP3.47
Rot. Bonds6

About (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one

(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 11617236) has the molecular formula C17H25F3O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID11617236
Molecular FormulaC17H25F3O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)CC[C@]12CC(=O)[C@](OCC(F)(F)F)(C(C)C)[C@H](C[C@@H]1C)O2
InChIInChI=1S/C17H25F3O4/c1-10(2)17(23-9-16(18,19)20)13(22)8-15(6-5-12(4)21)11(3)7-14(17)24-15/h10-11,14H,5-9H2,1-4H3/t11-,14-,15-,17+/m0/s1
InChIKeyMMSGVQODLZCXHC-JIRONKKISA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

(1R,2R,4R,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10888609
[(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate
CID 10989322
[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 11106670
1,4-Dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 115814110

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one (CID 11617236) is (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one is CC(=O)CC[C@]12CC(=O)[C@](OCC(F)(F)F)(C(C)C)[C@H](C[C@@H]1C)O2.
What is the InChIKey of (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is MMSGVQODLZCXHC-JIRONKKISA-N. The full InChI is InChI=1S/C17H25F3O4/c1-10(2)17(23-9-16(18,19)20)13(22)8-15(6-5-12(4)21)11(3)7-14(17)24-15/h10-11,14H,5-9H2,1-4H3/t11-,14-,15-,17+/m0/s1.
What are the key properties of (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one?
(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 350.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11617236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).